MMsINC Database Search


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MMsINC code: MMs02151250

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(Oc2c(cccc2C#N)C#N)cc1

InChI:

InChI=1/C20H18N4O4S/c21-12-15-2-1-3-16(13-22)19(15)28-17-4-6-18(7-5-17)29(26,27)24-10-8-14(9-11-24)20(23)25/h1-7,14H,8-11H2,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.954 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.37043	SlogP: 2.10827	Reactive groups: 0

Topological Properties
Globularity: 0.12127	Sterimol/B1: 3.11933	Sterimol/B2: 3.51852	Sterimol/B3: 5.42989
Sterimol/B4: 7.07955	Sterimol/L: 15.0973

Surface and Volume Properties
Accessible surface: 631.417	Positive charged surface: 348.244	Negative charged surface: 283.173	Volume: 362.5
Hydrophobic surface: 346.642	Hydrophilic surface: 284.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.